Dalton forum

topper:DALTON-Source topper$ ./setup FC=gfortran CC=gcc CXX=g++ cmake -DENABLE_MPI=OFF -DENABLE_SGI_MPT=OFF -DENABLE_OMP=OFF -DENABLE_64BIT_INTEGERS=OFF -DENABLE_GPU=OFF -DENABLE_CUBLAS=OFF -DENABLE_REAL_SP=OFF -DENABLE_STATIC_LINKING=OFF -DENABLE_SCALAPACK=OFF -DCMAKE_BUILD_TYPE=release /Users/top...

To repeat what I said above, could you please try one of the following two options: 1) $> ./setup --fc=/Applications/Xcode.app/Contents/Developer/usr/bin/gfortran --cc=/Applications/Xcode.app/Contents/Developer/usr/bin/gcc --cxx=/Applications/Xcode.app/Contents/Developer/usr/bin/g++ build_4_2 2) $> ...

You seem to be using different fortran (in /usr/local/bin/) and C/C++ compilers (in /Applications/Xcode.app/Contents/Developer/usr/bin/), which *might* be the problem. It would seem that why've you made symlinks for the C/C++ compilers, but not for the fortran one, since you're simply invoking them ...

Not my problem

Try to move the .TDA keyword down into the *LINEAR section (where it's meant to go).

FYI, I've e-mailed Filip.

- There are no OpenACC directives in Dalton. - We will release a bunch of GPU-accelerated code in LSDalton in the forthcoming release, but there's nothing in the current release (AFAIR). - Intel doesn't support OpenACC (and they will never do so). - As of yet, only PGI and Cray support OpenACC (CAPS...

What is the compiler version? How did you compile? Could you add the output from the setup script?

What is your value of DALTON_NUM_MPI_PROCS? To use ctest with mpi, this should be > 1 (export DALTON_NUM_MPI_PROCS=N)

Listen, if you're not willing to attach a molecular input, we cannot help you?

Also, what exactly are you interested in calculating? The dalton input you posted above will give you excitation energies, but now you're talking about two-photon absorption?

Cheers,
Janus

No, you have not included the molecular input file ;) Since you write that the tddft_tda test case passes successfully (btw, I hope you're aware that you're asking for the Tamm-Dancoff approx. to TDDFT? --- see the documentation), the problem most likely has nothing at all to do with the dalton inpu...

Yes.

If the basis set is present in the PNNL basis set library, the content of this thread might be useful:

http://daltonprogram.org/forum/viewtopic.php?f=18&t=376

You should consider using the CFOUR program ( http://www.cfour.de/ ) instead. In CFOUR, CCSD(T) calculations can be run in parallel using RHF and UHF references. However, this implementation is only parallel, not massively parallel. The CCSD(T) method is not part of the public release of LSDalton ye...

As explained several times in this thread already, you should try using the most recent patch (Dalton 2013.3): http://daltonprogram.org/forum/viewtopic.php?f=17&t=264 From your .out file, it clearly states that this is not the version you're currently using: This is output from DALTON (Release Dalto...

I would not go down that way as the MP2 response function does not have a pole structure that is consistent with the one of the exact linear response function, as pointed out in Ref. [1]. This paper also suggests to use the CC2 model instead if you're after an 'second-order' model. This model - unli...

Do you have /usr/bin/gcc and /usr/bin/g++? I see that you use /usr/bin/gfortran, so you could try and use these instead of /usr/lib/ccache/gcc and /usr/lib/ccache/g++. Something like:

./setup --fc=/usr/bin/gfortran --cc=/usr/bin/gcc --cxx=/usr/bin/g++ (...)

Please see Peter Taylor's comment here:

http://daltonforum.org/viewtopic.php?f=9&t=191